3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-2.9773 2.9638 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 -2.4130 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 0.2425 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 1.8097 0.2184 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2466 -0.8860 0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 1.5506 0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9095 0.7313 -1.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1716 1.4230 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7719 2.3795 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 1.5934 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 0.1448 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -0.6546 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 2.6491 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -1.6471 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -2.1405 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 2.0503 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0236 -2.9490 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 -3.2075 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 0.6950 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -1.0260 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1283 -1.4711 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 -1.8382 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 2.0829 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 0.6524 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 0.8471 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 2.4127 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 2.4371 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 3.4060 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 2.5535 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 1.0615 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -0.2313 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 0.1823 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 2.7776 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 3.6613 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 -1.4925 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 1.9787 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -3.7153 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 -4.1839 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 0.7960 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -0.0410 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 2.5629 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -1.7564 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -0.9577 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -2.1637 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 3 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C17H22N2O3/c1-2-6-22-12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h1,3-5,13-15,20H,6-12H2/t13-,14+,15-/m0/s1
4.3 InChlKey
FGWYSSQLUOTENV-ZNMIVQPWSA-N
4.4 Canonical SMILES
C#CCOC[C@H](CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
